NCID-ZINC05085483

MMsINC code: MMs02438861

• Type: Neutral
• Formula: C₃₂H₃₈N₂O₁₁
• SMILES: O1C(C)C(O)C(NC(=O)NCCCC)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C32H38N2O11/c1-5-6-10-33-31(41)34-18-11-21(44-14(2)26(18)36)45-20-13-32(42,15(3)35)12-17-23(20)30(40)25-24(28(17)38)27(37)16-8-7-9-19(43-4)22(16)29(25)39/h7-9,14,18,20-21,26,36,38,40,42H,5-6,10-13H2,1-4H3,(H2,33,34,41)/t14-,18+,20-,21-,26+,32+/m1/s1

Potential Energy
Epot(MMFF94)=150.3 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 626.659 g/mol
• logS: -5.40613
• SlogP: 2.26497
• Reactive groups: 1

Topological Properties

• Globularity: 0.0362104
• Sterimol/B1: 2.68678
• Sterimol/B2: 4.67468
• Sterimol/B3: 6.80791
• Sterimol/B4: 9.85153
• Sterimol/L: 20.1496

Surface and Volume Properties

• Accessible surface: 937.622
• Positive charged surface: 660.211
• Negative charged surface: 277.411
• Volume: 562.25
• Hydrophobic surface: 613.025
• Hydrophilic surface: 324.597

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0